@MOLECULE DB07297 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.3869 0.3933 -0.0587 O.3 1 noname -0.3397 2 C1 0.0621 0.2004 -0.0205 C.2 1 noname 0.1180 3 C2 1.6313 1.7179 0.1067 C.2 1 noname 0.0640 4 N1 -0.5902 -0.9832 -0.1401 N.2 1 noname -0.2010 5 C3 -0.5713 1.4371 0.1739 C.2 1 noname 0.0466 6 C4 2.9868 2.1559 0.1100 C.2 1 noname -0.0263 7 C5 0.4163 2.4518 0.2319 C.2 1 noname 0.0496 8 C6 -1.9484 -1.0462 -0.0808 C.2 1 noname 0.0662 9 C7 -1.9874 1.3351 0.2410 C.2 1 noname 0.0667 10 C8 3.8486 1.7100 -0.9505 C.2 1 noname -0.0284 11 C9 3.4746 3.0667 1.1153 C.2 1 noname -0.0284 12 C10 0.2416 3.8991 0.3705 C.2 1 noname -0.0372 13 N2 -2.6129 0.1201 0.1092 N.2 1 noname -0.2264 14 N3 -2.8007 2.3913 0.4051 N.3 1 noname -0.0991 15 C11 5.1681 2.2486 -1.0729 C.2 1 noname -0.0516 16 C12 4.7812 3.6283 0.9940 C.2 1 noname -0.0516 17 C13 -0.9166 4.4568 1.0057 C.2 1 noname -0.0382 18 C14 1.2409 4.8314 -0.1166 C.2 1 noname -0.0382 19 C15 -3.6773 2.7269 -0.6361 C.3 1 noname 0.0142 20 C16 5.5962 3.2170 -0.1078 C.2 1 noname -0.0475 21 C17 -1.1110 5.8658 1.1689 C.2 1 noname -0.0551 22 C18 1.1113 6.2451 0.0496 C.2 1 noname -0.0551 23 C19 -4.4153 4.0216 -0.2886 C.3 1 noname 0.0113 24 C20 -0.0753 6.7241 0.6881 C.2 1 noname -0.0518 25 N4 -4.8811 4.7287 -1.5098 N.3 1 noname -0.2994 26 C21 -5.9895 5.6611 -1.1189 C.3 1 noname 0.0109 27 C22 -3.7738 5.3141 -2.3502 C.3 1 noname 0.0109 28 C23 -6.0955 7.0284 -1.8847 C.3 1 noname 0.0081 29 C24 -3.4921 6.8341 -2.1609 C.3 1 noname 0.0081 30 N5 -4.7648 7.6423 -2.2209 N.3 1 noname -0.3141 31 H1 -2.4818 -1.9914 -0.1812 H 1 noname 0.1063 32 H2 3.5008 0.9622 -1.6631 H 1 noname 0.0629 33 H3 2.8530 3.3319 1.9705 H 1 noname 0.0629 34 H4 -2.7553 2.9090 1.2711 H 1 noname 0.1296 35 H5 5.8290 1.9300 -1.8791 H 1 noname 0.0622 36 H6 5.1468 4.3515 1.7230 H 1 noname 0.0622 37 H7 -1.6835 3.7794 1.3813 H 1 noname 0.0629 38 H8 2.1260 4.4538 -0.6287 H 1 noname 0.0629 39 H9 -3.0377 2.9195 -1.4975 H 1 noname 0.0445 40 H10 -4.4061 1.9171 -0.6686 H 1 noname 0.0445 41 H11 6.5858 3.6606 -0.2166 H 1 noname 0.0622 42 H12 -2.0086 6.2677 1.6388 H 1 noname 0.0622 43 H13 1.8856 6.9299 -0.2964 H 1 noname 0.0622 44 H14 -5.3179 3.7359 0.2515 H 1 noname 0.0443 45 H15 -3.6874 4.6848 0.1789 H 1 noname 0.0443 46 H16 -0.1968 7.7998 0.8151 H 1 noname 0.0622 47 H17 -6.8974 5.1096 -1.3633 H 1 noname 0.0443 48 H18 -5.7683 5.9146 -0.0821 H 1 noname 0.0443 49 H19 -2.8731 4.7990 -2.0164 H 1 noname 0.0443 50 H20 -4.1181 5.1993 -3.3780 H 1 noname 0.0443 51 H21 -6.5575 6.8121 -2.8479 H 1 noname 0.0441 52 H22 -6.5666 7.7341 -1.2004 H 1 noname 0.0441 53 H23 -3.1072 6.9620 -1.1491 H 1 noname 0.0441 54 H24 -2.8963 7.1553 -3.0153 H 1 noname 0.0441 55 H25 -4.7251 8.6145 -2.4918 H 1 noname 0.1223 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 5 9 2 9 5 7 1 10 6 10 2 11 6 11 1 12 7 12 1 13 8 13 2 14 9 14 1 15 9 13 1 16 10 15 1 17 11 16 2 18 12 17 2 19 12 18 1 20 14 19 1 21 15 20 2 22 16 20 1 23 17 21 1 24 18 22 2 25 19 23 1 26 21 24 2 27 22 24 1 28 23 25 1 29 25 26 1 30 25 27 1 31 26 28 1 32 27 29 1 33 28 30 1 34 29 30 1 35 8 31 1 36 10 32 1 37 11 33 1 38 14 34 1 39 15 35 1 40 16 36 1 41 17 37 1 42 18 38 1 43 19 39 1 44 19 40 1 45 20 41 1 46 21 42 1 47 22 43 1 48 23 44 1 49 23 45 1 50 24 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 @SUBSTRUCTURE 1 noname 1